openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Ru_PBE13.vps

***************************************************
                    Input file
***************************************************

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Ru_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ru_PBE13      # default=null

#
# Calculation type
#

eq.type               dirac          # sch|sdirac|dirac 
calc.type             vps            # ALL|VPS|PAO
xc.type               GGA            # LDA|GGA

#
# Atom
#

AtomSpecies             44
max.occupied.N           5
total.electron        44.0
valence.electron      14.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0   7.0  0.0
 5   1.0  0.0   0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -9.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.2           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             12000           # default=4000
grid.num.output        500           # default=2000

#
# SCF
#

scf.maxIter             60           # default=40            
scf.Mixing.Type       Simple         # Simple|GR-Pulay 
scf.Init.Mixing.Weight 0.10          # default=0.300 
scf.Min.Mixing.Weight  0.001         # default=0.001 
scf.Max.Mixing.Weight  0.400         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-14        # default=1.0e-9

#
# Pseudo potetial, cutoff (A.U.)
#

vps.type               MBK          # BHS|TM        
number.vps              6
<pseudo.NandL
 0  4  1  1.10   0.0 
 1  4  2  1.60   0.0
 2  4  3  1.50   1.4
 3  5  0  2.30   0.0
 4  5  1  2.60   0.7
 5  6  0  3.00  -0.4
pseudo.NandL> 
Blochl.projector.num    3            # default=1 which means KB-form
local.type           polynomial      # Simple|Polynomial
local.part.vps          1            # default=0
local.cutoff           1.60          # default=smallest_cutoff_vps
local.origin.ratio     2.00          # default=3.0
log.deri.RadF.calc      on           # ON|OFF
log.deri.MinE          -2.0          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 2.0 (Hartree) 
log.deri.num            100          # default=50
<log.deri.R
 0  3.0 3.0
 1  2.8 2.8 
 2  2.8 2.8
 3  2.8 2.8
log.deri.R>
ghost.check             off          # ON|OFF
 
#
# Core electron density for partial core correction
#   pcc.ratio=rho_core/rho_V,
#   pcc.ratio.origin = rho_core(orgin)/rho_core(ip)
#

charge.pcc.calc        on            # ON|OFF
pcc.ratio              0.25          # default=1.0     
pcc.ratio.origin       5.5           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      7.0           # default=5.0 (Bohr)
height.of.wall    20000.0            # default=4000.0 (Hartree)
rising.edge           0.2            # default=0.5(Bohr),r1=rc-rising.edge
search.LowerE       -3.000           # default=-3.000 (Hartree)
search.UpperE       60.000           # default=20.000 (Hartree)
num.of.partition     3200            # default=300
matching.point.ratio  0.67           # default=0.67









*****************************************************
    SCF history in all electron calculations      
*****************************************************


*****************************************************
 Eigenvalues (Hartree) in the all electron calculation
*****************************************************

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -804.5646441056688     -804.5646441056688
 n=  2  l=  0      -115.6010985517462     -115.6010985517462
 n=  2  l=  1      -102.0325591175626     -106.8319623067553
 n=  3  l=  0       -20.3458789543211      -20.3458789543211
 n=  3  l=  1       -16.1266785803397      -16.9406561227107
 n=  3  l=  2        -9.9312172999663      -10.0896045116245
 n=  4  l=  0        -2.7960558484276       -2.7960558484276
 n=  4  l=  1        -1.6604620011628       -1.7841457141930
 n=  4  l=  2        -0.1848626425937       -0.1965849140485
 n=  5  l=  0        -0.1557865382342       -0.1557865382342


*****************************************************
 Energies (Hartree) in the all electron calculation 
*****************************************************

 Eeigen =    -2724.3397084929356
 Ekin   =     4729.3747466476361
 EHart  =     1851.9532376468189
 Exc    =     -133.3145662327911
 Eec    =   -10984.4650277367800
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -4536.4516096751158


***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   48.5289349080   48.5289349080
<VPS> L=0, dif of log deris for semi local    =  493.7189138049  493.7189138049
<VPS> L=1, dif of log deris for all electrons =   67.7147240848 19080.5385321012
<VPS> L=1, dif of log deris for semi local    = 1619.7164817752 33024.8198988028
<VPS> L=2, dif of log deris for all electrons =    0.0246339462    0.0132815628
<VPS> L=2, dif of log deris for semi local    =    0.0218946651    0.0107191409
<VPS> L=3, dif of log deris for all electrons =    2.7250494717    2.3481090362
<VPS> L=3, dif of log deris for semi local    =    2.4377554054    2.0246519588

<project.energies
10
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 1   -1.00000000000000e+00  -1.00000000000000e+00
 1    1.00000000000000e+00   1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-9.00000000000000e+00 1.23409804086680e-04  -1.74996697321016e+01   2.15307419153094e+00 2.15307419153094e+00  1.82774725650224e+00 1.82774725650224e+00  -4.02849219932054e-03 -3.70061999112495e-03  -7.40810780041391e-03 -8.00119913127990e-03  -2.11914525344973e-07 -2.21760201353122e-07  4.08600609369085e-07 4.28150776777933e-07  -6.28933369156714e-07 -6.59664922263426e-07  -1.60464772286608e-10 -1.60950013653080e-10  3.99031642216820e-10 4.00063510584293e-10  -7.32501318487298e-10 -7.34256883514231e-10
-8.97555310621243e+00 1.26463970795229e-04  -1.74996697321016e+01   2.15307422396583e+00 2.15307422396583e+00  1.82774725531365e+00 1.82774725531365e+00  -4.12819000818444e-03 -3.79220355787297e-03  -7.59144486991365e-03 -8.19921411168039e-03  -2.22533309820290e-07 -2.32872340925423e-07  4.29075099155340e-07 4.49604902166462e-07  -6.60448470797375e-07 -6.92719945427379e-07  -1.72675672719560e-10 -1.73197839536214e-10  4.29396784548016e-10 4.30507175083136e-10  -7.88242529003608e-10 -7.90131687399188e-10
-8.95110621242485e+00 1.29593722538150e-04  -1.74996697321016e+01   2.15307425802640e+00 2.15307425802640e+00  1.82774725406560e+00 1.82774725406560e+00  -4.23035515547247e-03 -3.88605365000965e-03  -7.77931919351854e-03 -8.40212959656645e-03  -2.33684188925157e-07 -2.44541296562807e-07  4.50575541202388e-07 4.72134068187585e-07  -6.93542756561635e-07 -7.27431316346302e-07  -1.85815786987639e-10 -1.86377689173268e-10  4.62072625462309e-10 4.63267513472426e-10  -8.48225482717842e-10 -8.50258400546761e-10
-8.92665931863727e+00 1.32800929906659e-04  -1.74996697321016e+01   2.15307429379413e+00 2.15307429379413e+00  1.82774725275511e+00 1.82774725275511e+00  -4.33504870330738e-03 -3.98222635987240e-03  -7.97184305975480e-03 -8.61006686416693e-03  -2.45393825285673e-07 -2.56794969652952e-07  4.73153344750998e-07 4.95792143841699e-07  -7.28295357474443e-07 -7.63882032622491e-07  -1.99955825545919e-10 -2.00560486845912e-10  4.97235002363183e-10 4.98520817859046e-10  -9.12772963879506e-10 -9.14960580814220e-10
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-8.87776553106212e+00 1.39455426499535e-04  -1.74996697321016e+01   2.15307437079650e+00 2.15307437079650e+00  1.82774724993390e+00 1.82774724993390e+00  -4.55227284239120e-03 -4.18177097738714e-03  -8.37130253759635e-03 -9.04150694166496e-03  -2.70602767386047e-07 -2.83175134324898e-07  5.21759682675659e-07 5.46724131864369e-07  -8.03112053337560e-07 -8.42354494604203e-07  -2.31545831113768e-10 -2.32246019781144e-10  5.75790635528797e-10 5.77279590483040e-10  -1.05697732939061e-09 -1.05951055681151e-09
-8.85331863727455e+00 1.42906692985967e-04  -1.74996697321016e+01   2.15307441221525e+00 2.15307441221525e+00  1.82774724841643e+00 1.82774724841643e+00  -4.66493326429095e-03 -4.28526214889063e-03  -8.57847689764277e-03 -9.26526761392963e-03  -2.84162349681520e-07 -2.97364702947181e-07  5.47904438609641e-07 5.74119826602353e-07  -8.43355040852382e-07 -8.84563874097374e-07  -2.49165792355774e-10 -2.49919263334347e-10  6.19606620573745e-10 6.21208880648082e-10  -1.13741021582629e-09 -1.14013621444952e-09
-8.82887174348697e+00 1.46443371999250e-04  -1.74996697321016e+01   2.15307445570950e+00 2.15307445570950e+00  1.82774724682294e+00 1.82774724682294e+00  -4.78038182563657e-03 -4.39131453710444e-03  -8.79077843989430e-03 -9.49456594775709e-03  -2.98401386469786e-07 -3.12265293925277e-07  5.75359277055827e-07 6.02888286903297e-07  -8.85614556390896e-07 -9.28888315170174e-07  -2.68126581136904e-10 -2.68937389054701e-10  6.66756873981356e-10 6.68481061363965e-10  -1.22396380975486e-09 -1.22689724890496e-09
-8.80442484969940e+00 1.50067577343047e-04  -1.74996697321016e+01   2.15307450138328e+00 2.15307450138328e+00  1.82774724514962e+00 1.82774724514962e+00  -4.89868752779498e-03 -4.49999152742943e-03  -9.00833405242640e-03 -9.72953898972101e-03  -3.13353924402652e-07 -3.27912535738820e-07  6.04189844679815e-07 6.33098300405444e-07  -9.29991645752573e-07 -9.75433801020665e-07  -2.88530230509350e-10 -2.89402738539717e-10  7.17495123816675e-10 7.19350516818999e-10  -1.31710387910325e-09 -1.32026054439737e-09
-8.77997795591182e+00 1.53781475133792e-04  -1.74996697321016e+01   2.15307454934577e+00 2.15307454934577e+00  1.82774724339246e+00 1.82774724339246e+00  -5.01992107979215e-03 -4.61135807393731e-03  -9.23127376353943e-03 -9.97032717801547e-03  -3.29055716168686e-07 -3.44343842167685e-07  6.34465077622435e-07 6.64822101612627e-07  -9.76592418019548e-07 -1.02431162553667e-06  -3.10486537941538e-10 -3.11425441282529e-10  7.72094406106796e-10 7.74090989092593e-10  -1.41733163537217e-09 -1.42072851366669e-09
-8.75553106212425e+00 1.57587285095337e-04  -1.74996697321016e+01   2.15307459971167e+00 2.15307459971167e+00  1.82774724154727e+00 1.82774724154727e+00  -5.14415494057463e-03 -4.72548073819221e-03  -9.45973081947183e-03 -1.02170744263891e-02  -3.45544305980641e-07 -3.61598501751220e-07  6.66257366331352e-07 6.98135544612502e-07  -1.02552829927151e-06 -1.07563865940791e-06  -3.34113656167395e-10 -3.35124007307881e-10  8.30848534120042e-10 8.32997051233894e-10  -1.52518643078794e-09 -1.52884180158920e-09
-8.73108416833667e+00 1.61487281885631e-04  -1.74996697321016e+01   2.15307465260139e+00 2.15307465260139e+00  1.82774723960963e+00 1.82774723960963e+00  -5.27146336231704e-03 -4.84242772903304e-03  -9.69384176403630e-03 -1.04699282101561e-02  -3.62859119346547e-07 -3.79717771730149e-07  6.99642728652122e-07 7.33118284449454e-07  -1.07691629901381e-06 -1.12953762957266e-06  -3.59538728997487e-10 -3.60625964905937e-10  8.94073679452925e-10 8.96385692437324e-10  -1.64124866069951e-09 -1.64518219453070e-09
-8.70663727454910e+00 1.65483796456247e-04  -1.74996697321016e+01   2.15307470814143e+00 2.15307470814143e+00  1.82774723757491e+00 1.82774723757491e+00  -5.40192243480129e-03 -4.96226894334034e-03  -9.93374652022673e-03 -1.07290396543356e-02  -3.81041557339129e-07 -3.98744976695806e-07  7.34700991592685e-07 7.69853967585879e-07  -1.13087928995613e-06 -1.18613741266716e-06  -3.86898575513518e-10 -3.88068546895764e-10  9.62110073433167e-10 9.64598023845316e-10  -1.76614288683932e-09 -1.77037575109280e-09
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.36780561122245e+00 1.06739437835064e+01  1.60834011640392e-12
2.39225250501002e+00 1.09381043499523e+01  1.13878209877901e-12
2.41669939879760e+00 1.12088024067842e+01  7.99982967076457e-13
2.44114629258517e+00 1.14861997449201e+01  5.57489761305569e-13
2.46559318637275e+00 1.17704621593069e+01  3.85342044433144e-13
2.49004008016032e+00 1.20617595480132e+01  2.64146498005705e-13
2.51448697394790e+00 1.23602660137734e+01  1.79541944170370e-13
2.53893386773547e+00 1.26661599680460e+01  1.20987647549535e-13
2.56338076152305e+00 1.29796242376465e+01  8.08163421228621e-14
2.58782765531062e+00 1.33008461740193e+01  5.35016007792461e-14
2.61227454909820e+00 1.36300177652139e+01  3.50967884190252e-14
2.63672144288577e+00 1.39673357506328e+01  2.28098080039675e-14
2.66116833667335e+00 1.43130017386184e+01  1.46840918537130e-14
2.68561523046092e+00 1.46672223269502e+01  9.36177339327175e-15
2.71006212424850e+00 1.50302092263250e+01  5.90970460875394e-15
2.73450901803607e+00 1.54021793868913e+01  3.69298622302309e-15
2.75895591182365e+00 1.57833551279168e+01  2.28401016276696e-15
2.78340280561122e+00 1.61739642706641e+01  1.39774329393727e-15
2.80784969939880e+00 1.65742402745547e+01  8.46180149055581e-16
2.83229659318637e+00 1.69844223767035e+01  5.06637799164258e-16
2.85674348697395e+00 1.74047557349061e+01  2.99930935299467e-16
2.88119038076152e+00 1.78354915741645e+01  1.75517186968538e-16
2.90563727454910e+00 1.82768873368397e+01  1.01502028981667e-16
2.93008416833667e+00 1.87292068365197e+01  5.79915326327247e-17
2.95453106212425e+00 1.91927204156958e+01  3.27237776244869e-17
2.97897795591182e+00 1.96677051073412e+01  1.82323019653394e-17
3.00342484969940e+00 2.01544448004876e+01  1.00268623427219e-17
3.02787174348697e+00 2.06532304099010e+01  5.44121994852346e-18
3.05231863727455e+00 2.11643600499547e+01  2.91268350705504e-18
3.07676553106212e+00 2.16881392128074e+01  1.53748193996536e-18
3.10121242484970e+00 2.22248809509891e+01  8.00011243606701e-19
3.12565931863728e+00 2.27749060645070e+01  4.10200932848413e-19
3.15010621242485e+00 2.33385432925810e+01  2.07181988635094e-19
3.17455310621243e+00 2.39161295101248e+01  1.03037896782071e-19
3.19900000000000e+00 2.45080099290896e+01  5.04382088876492e-20
density.PCC>